REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1oi0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSMKISRGL LKTILEAAKS AHPDEFIALL SGSKDVMDEL IFLPFVSXXX DATA SEQUENCE XXXXXXXXXX IGMKVFGTVH SHPSPScRPS EEDLSLFTRF GKYHIIVcYP DATA SEQUENCE YDENSWKCYN RKGEEVELEV V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.881 174.900 -0.031 0.000 0.946 1 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 2 S N 0.093 115.778 115.700 -0.026 0.000 2.624 2 S HA 0.464 4.934 4.470 -0.000 0.000 0.246 2 S C 0.765 175.349 174.600 -0.027 0.000 1.072 2 S CA 0.217 58.403 58.200 -0.023 0.000 1.045 2 S CB -0.132 63.063 63.200 -0.007 0.000 0.851 2 S HN 1.117 nan 8.310 nan 0.000 0.480 3 S N 0.852 116.521 115.700 -0.052 0.000 2.745 3 S HA 0.728 5.198 4.470 -0.000 0.000 0.292 3 S C -0.008 174.498 174.600 -0.156 0.000 1.133 3 S CA -0.774 57.383 58.200 -0.071 0.000 0.998 3 S CB 0.681 63.837 63.200 -0.073 0.000 1.087 3 S HN 0.212 nan 8.310 nan 0.000 0.551 4 M N 1.350 120.776 119.600 -0.289 0.000 2.245 4 M HA 0.378 4.858 4.480 -0.000 0.000 0.330 4 M C -0.723 175.337 176.300 -0.400 0.000 1.098 4 M CA 0.735 55.733 55.300 -0.502 0.000 1.172 4 M CB -0.332 31.582 32.600 -1.143 0.000 1.467 4 M HN 0.772 nan 8.290 nan 0.000 0.454 5 K N 3.801 123.964 120.400 -0.395 0.000 2.400 5 K HA 0.750 5.070 4.320 -0.000 0.000 0.246 5 K C -1.407 175.005 176.600 -0.313 0.000 0.995 5 K CA -0.847 55.271 56.287 -0.281 0.000 0.840 5 K CB 2.365 34.748 32.500 -0.194 0.000 1.293 5 K HN 0.782 nan 8.250 nan 0.000 0.445 6 I N 0.765 121.188 120.570 -0.245 0.000 2.656 6 I HA 0.221 4.391 4.170 -0.000 0.000 0.292 6 I C -0.712 175.290 176.117 -0.191 0.000 1.144 6 I CA -0.464 60.687 61.300 -0.248 0.000 1.038 6 I CB 2.075 39.877 38.000 -0.330 0.000 1.244 6 I HN 0.828 nan 8.210 nan 0.000 0.420 7 S N 5.524 121.132 115.700 -0.154 0.000 2.580 7 S HA 0.250 4.719 4.470 -0.000 0.000 0.274 7 S C 0.929 175.448 174.600 -0.135 0.000 1.329 7 S CA -0.470 57.661 58.200 -0.115 0.000 1.036 7 S CB 1.707 64.861 63.200 -0.077 0.000 0.919 7 S HN 0.836 nan 8.310 nan 0.000 0.515 8 R N 2.590 123.026 120.500 -0.105 0.000 2.120 8 R HA 0.034 4.374 4.340 -0.000 0.000 0.234 8 R C 2.152 178.393 176.300 -0.098 0.000 1.123 8 R CA 1.933 57.970 56.100 -0.105 0.000 0.975 8 R CB -1.318 28.944 30.300 -0.063 0.000 0.866 8 R HN 0.871 nan 8.270 nan 0.000 0.446 9 G N 0.350 109.105 108.800 -0.075 0.000 2.422 9 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 9 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 9 G C 1.253 176.112 174.900 -0.067 0.000 1.146 9 G CA 0.771 45.837 45.100 -0.057 0.000 0.769 9 G HN 0.359 nan 8.290 nan 0.000 0.547 10 L N 0.278 121.449 121.223 -0.087 0.000 2.109 10 L HA 0.228 4.568 4.340 -0.000 0.000 0.207 10 L C 2.659 179.443 176.870 -0.144 0.000 1.086 10 L CA 1.097 55.881 54.840 -0.093 0.000 0.760 10 L CB -0.335 41.666 42.059 -0.097 0.000 0.910 10 L HN 0.173 nan 8.230 nan 0.000 0.437 11 L N -0.475 120.620 121.223 -0.213 0.000 2.046 11 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 11 L C 2.641 179.396 176.870 -0.190 0.000 1.077 11 L CA 1.699 56.362 54.840 -0.296 0.000 0.747 11 L CB -0.531 41.276 42.059 -0.421 0.000 0.896 11 L HN 0.329 nan 8.230 nan 0.000 0.432 12 K N -0.447 119.874 120.400 -0.132 0.000 2.057 12 K HA -0.171 4.148 4.320 -0.000 0.000 0.207 12 K C 1.987 178.533 176.600 -0.090 0.000 1.049 12 K CA 1.883 58.117 56.287 -0.089 0.000 0.931 12 K CB -0.038 32.425 32.500 -0.061 0.000 0.714 12 K HN 0.195 nan 8.250 nan 0.000 0.440 13 T N 1.643 116.149 114.554 -0.080 0.000 2.684 13 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 13 T C 1.854 176.472 174.700 -0.136 0.000 1.036 13 T CA 1.594 63.657 62.100 -0.062 0.000 1.148 13 T CB -0.161 68.705 68.868 -0.003 0.000 0.863 13 T HN 0.193 nan 8.240 nan 0.000 0.436 14 I N 0.630 121.108 120.570 -0.153 0.000 2.179 14 I HA -0.142 4.028 4.170 -0.000 0.000 0.242 14 I C 2.274 178.215 176.117 -0.293 0.000 1.088 14 I CA 1.273 62.440 61.300 -0.223 0.000 1.357 14 I CB -0.382 37.556 38.000 -0.104 0.000 1.051 14 I HN 0.190 nan 8.210 nan 0.000 0.409 15 L N 0.197 121.314 121.223 -0.177 0.000 2.131 15 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 15 L C 2.422 179.171 176.870 -0.202 0.000 1.092 15 L CA 1.409 56.170 54.840 -0.131 0.000 0.759 15 L CB -0.560 41.482 42.059 -0.029 0.000 0.903 15 L HN 0.288 nan 8.230 nan 0.000 0.435 16 E N 0.025 120.115 120.200 -0.184 0.000 2.152 16 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 16 E C 2.304 178.761 176.600 -0.238 0.000 0.983 16 E CA 0.909 57.211 56.400 -0.163 0.000 0.818 16 E CB -0.081 29.560 29.700 -0.099 0.000 0.758 16 E HN 0.489 nan 8.360 nan 0.000 0.467 17 A N 1.544 124.140 122.820 -0.373 0.000 1.929 17 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 17 A C 2.369 179.598 177.584 -0.591 0.000 1.176 17 A CA 1.402 53.124 52.037 -0.525 0.000 0.628 17 A CB -0.421 17.972 19.000 -1.012 0.000 0.816 17 A HN 0.271 nan 8.150 nan 0.000 0.444 18 A N 0.097 122.517 122.820 -0.667 0.000 1.898 18 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 18 A C 2.095 179.232 177.584 -0.746 0.000 1.181 18 A CA 1.722 53.378 52.037 -0.636 0.000 0.620 18 A CB -0.419 18.175 19.000 -0.676 0.000 0.819 18 A HN 0.520 nan 8.150 nan 0.000 0.442 19 K N 0.015 120.003 120.400 -0.687 0.000 2.063 19 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 19 K C 2.283 178.827 176.600 -0.093 0.000 1.048 19 K CA 1.612 57.683 56.287 -0.360 0.000 0.928 19 K CB -0.224 32.195 32.500 -0.136 0.000 0.713 19 K HN 0.411 nan 8.250 nan 0.000 0.442 20 S N 0.680 116.326 115.700 -0.090 0.000 2.402 20 S HA -0.091 4.379 4.470 -0.000 0.000 0.229 20 S C 2.020 176.682 174.600 0.104 0.000 1.021 20 S CA 1.103 59.316 58.200 0.020 0.000 0.974 20 S CB -0.062 63.147 63.200 0.015 0.000 0.800 20 S HN 0.422 nan 8.310 nan 0.000 0.484 21 A N 0.976 123.851 122.820 0.093 0.000 2.016 21 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 21 A C 0.951 178.659 177.584 0.207 0.000 1.162 21 A CA 0.230 52.401 52.037 0.224 0.000 0.662 21 A CB -0.681 18.408 19.000 0.148 0.000 0.812 21 A HN 0.569 nan 8.150 nan 0.000 0.450 22 H N 1.340 120.462 119.070 0.087 0.000 3.152 22 H HA -0.021 4.534 4.556 -0.000 0.000 0.319 22 H C -1.497 173.926 175.328 0.159 0.000 0.994 22 H CA 0.317 56.473 56.048 0.181 0.000 1.370 22 H CB 0.920 30.860 29.762 0.297 0.000 1.322 22 H HN 0.199 nan 8.280 nan 0.000 0.590 23 P HA 0.072 nan 4.420 nan 0.000 0.257 23 P C -0.387 176.828 177.300 -0.143 0.000 1.281 23 P CA -0.094 62.627 63.100 -0.633 0.000 0.826 23 P CB 0.497 31.864 31.700 -0.554 0.000 1.237 24 D N 1.102 121.520 120.400 0.030 0.000 2.358 24 D HA 0.127 4.766 4.640 -0.000 0.000 0.244 24 D C 0.307 176.681 176.300 0.124 0.000 1.163 24 D CA 0.098 54.174 54.000 0.126 0.000 0.945 24 D CB 1.009 41.967 40.800 0.263 0.000 1.152 24 D HN 0.127 nan 8.370 nan 0.000 0.451 25 E N 0.566 120.837 120.200 0.120 0.000 2.081 25 E HA 0.140 4.490 4.350 -0.000 0.000 0.281 25 E C -0.399 176.079 176.600 -0.202 0.000 0.986 25 E CA -0.498 55.956 56.400 0.090 0.000 0.796 25 E CB 0.677 30.488 29.700 0.186 0.000 1.085 25 E HN 0.248 nan 8.360 nan 0.000 0.398 26 F N 4.785 124.423 119.950 -0.520 0.000 2.506 26 F HA 0.362 4.889 4.527 -0.000 0.000 0.351 26 F C -0.470 175.072 175.800 -0.430 0.000 1.136 26 F CA -0.136 57.226 58.000 -1.063 0.000 1.298 26 F CB 0.410 39.048 39.000 -0.603 0.000 1.145 26 F HN 0.396 nan 8.300 nan 0.000 0.593 27 I N 4.485 124.270 120.570 -1.308 0.000 2.775 27 I HA 0.713 4.883 4.170 -0.000 0.000 0.295 27 I C -1.722 173.904 176.117 -0.819 0.000 1.287 27 I CA -0.532 60.307 61.300 -0.767 0.000 1.029 27 I CB 1.783 39.658 38.000 -0.208 0.000 1.282 27 I HN 0.960 nan 8.210 nan 0.000 0.426 28 A N 6.458 128.956 122.820 -0.537 0.000 2.586 28 A HA 0.725 5.045 4.320 -0.000 0.000 0.290 28 A C -2.154 175.370 177.584 -0.100 0.000 1.086 28 A CA -0.653 51.196 52.037 -0.314 0.000 0.665 28 A CB 1.460 20.202 19.000 -0.431 0.000 1.279 28 A HN 0.601 nan 8.150 nan 0.000 0.423 29 L N 0.893 122.088 121.223 -0.047 0.000 2.307 29 L HA 0.472 4.812 4.340 -0.000 0.000 0.282 29 L C -0.645 176.229 176.870 0.007 0.000 1.051 29 L CA -0.523 54.345 54.840 0.048 0.000 0.804 29 L CB 1.241 43.346 42.059 0.076 0.000 1.197 29 L HN 0.584 nan 8.230 nan 0.000 0.431 30 L N 3.080 124.338 121.223 0.058 0.000 2.331 30 L HA 0.367 4.707 4.340 -0.000 0.000 0.278 30 L C 0.412 177.353 176.870 0.118 0.000 1.106 30 L CA 0.138 55.035 54.840 0.095 0.000 0.824 30 L CB 1.158 43.301 42.059 0.141 0.000 1.142 30 L HN 0.793 nan 8.230 nan 0.000 0.443 31 S N 1.418 117.182 115.700 0.107 0.000 2.720 31 S HA 1.023 5.493 4.470 -0.000 0.000 0.287 31 S C -0.356 174.323 174.600 0.133 0.000 1.168 31 S CA -0.191 57.992 58.200 -0.028 0.000 0.832 31 S CB 2.449 65.601 63.200 -0.079 0.000 1.166 31 S HN 1.023 nan 8.310 nan 0.000 0.493 32 G N -0.087 108.715 108.800 0.002 0.000 2.362 32 G HA2 0.425 4.385 3.960 -0.000 0.000 0.288 32 G HA3 0.425 4.385 3.960 -0.000 0.000 0.288 32 G C -1.070 173.902 174.900 0.119 0.000 1.305 32 G CA -0.283 44.916 45.100 0.165 0.000 0.910 32 G HN 1.026 nan 8.290 nan 0.000 0.518 33 S N -0.622 115.183 115.700 0.175 0.000 2.759 33 S HA 0.806 5.275 4.470 -0.000 0.000 0.310 33 S C 0.709 175.437 174.600 0.213 0.000 1.123 33 S CA 0.286 58.573 58.200 0.145 0.000 0.959 33 S CB 1.851 65.093 63.200 0.070 0.000 1.172 33 S HN 1.264 nan 8.310 nan 0.000 0.539 34 K N 0.659 121.150 120.400 0.152 0.000 1.692 34 K HA -0.261 4.058 4.320 -0.000 0.000 0.132 34 K C -0.648 176.045 176.600 0.155 0.000 1.028 34 K CA 2.221 58.579 56.287 0.119 0.000 0.304 34 K CB -1.264 31.275 32.500 0.064 0.000 0.686 34 K HN 0.874 nan 8.250 nan 0.000 0.815 35 D N 0.375 120.803 120.400 0.047 0.000 2.740 35 D HA 0.246 4.886 4.640 -0.000 0.000 0.301 35 D C -0.711 175.448 176.300 -0.235 0.000 1.408 35 D CA -0.222 53.729 54.000 -0.082 0.000 0.808 35 D CB 0.521 41.280 40.800 -0.068 0.000 1.128 35 D HN 0.132 nan 8.370 nan 0.000 0.465 36 V N 1.161 120.972 119.914 -0.171 0.000 2.531 36 V HA 0.361 4.480 4.120 -0.000 0.000 0.301 36 V C 0.141 176.144 176.094 -0.151 0.000 1.034 36 V CA -0.717 61.462 62.300 -0.202 0.000 0.865 36 V CB 1.893 33.665 31.823 -0.085 0.000 0.995 36 V HN 0.134 nan 8.190 nan 0.000 0.424 37 M N 4.768 124.205 119.600 -0.271 0.000 2.143 37 M HA 0.326 4.806 4.480 -0.000 0.000 0.348 37 M C -0.166 176.121 176.300 -0.022 0.000 1.375 37 M CA 0.072 55.332 55.300 -0.065 0.000 1.124 37 M CB 0.174 32.676 32.600 -0.163 0.000 1.669 37 M HN 0.874 nan 8.290 nan 0.000 0.469 38 D N -0.192 120.243 120.400 0.058 0.000 2.567 38 D HA 0.171 4.810 4.640 -0.000 0.000 0.268 38 D C -0.402 175.919 176.300 0.034 0.000 1.448 38 D CA -0.190 53.820 54.000 0.017 0.000 0.811 38 D CB 0.595 41.403 40.800 0.014 0.000 1.192 38 D HN 0.280 nan 8.370 nan 0.000 0.488 39 E N 0.282 120.513 120.200 0.052 0.000 2.393 39 E HA 0.553 4.903 4.350 -0.000 0.000 0.273 39 E C -0.982 175.617 176.600 -0.001 0.000 0.918 39 E CA -0.765 55.660 56.400 0.041 0.000 0.773 39 E CB 2.775 32.504 29.700 0.048 0.000 1.275 39 E HN 0.053 nan 8.360 nan 0.000 0.451 40 L N 1.762 122.955 121.223 -0.050 0.000 2.408 40 L HA 0.548 4.888 4.340 -0.000 0.000 0.268 40 L C -0.352 176.382 176.870 -0.226 0.000 0.986 40 L CA -0.749 53.953 54.840 -0.229 0.000 0.820 40 L CB 1.909 43.638 42.059 -0.550 0.000 1.303 40 L HN 0.382 nan 8.230 nan 0.000 0.411 41 I N 2.784 123.245 120.570 -0.181 0.000 2.307 41 I HA 0.241 4.410 4.170 -0.000 0.000 0.287 41 I C -0.477 175.593 176.117 -0.079 0.000 1.054 41 I CA -0.353 60.923 61.300 -0.040 0.000 1.218 41 I CB 0.485 38.479 38.000 -0.011 0.000 1.398 41 I HN 0.317 nan 8.210 nan 0.000 0.475 42 F N 6.444 126.450 119.950 0.093 0.000 2.518 42 F HA 0.289 4.815 4.527 -0.001 0.000 0.359 42 F C 0.382 176.233 175.800 0.085 0.000 1.118 42 F CA 0.107 58.180 58.000 0.122 0.000 1.287 42 F CB 0.389 39.485 39.000 0.159 0.000 1.132 42 F HN 0.209 nan 8.300 nan 0.000 0.587 43 L N 4.490 125.865 121.223 0.253 0.000 2.354 43 L HA 0.411 4.751 4.340 -0.000 0.000 0.269 43 L C -2.067 174.923 176.870 0.200 0.000 1.005 43 L CA -2.061 52.885 54.840 0.175 0.000 0.819 43 L CB 2.112 44.238 42.059 0.112 0.000 1.311 43 L HN 0.393 nan 8.230 nan 0.000 0.423 44 P HA 0.010 nan 4.420 nan 0.000 0.241 44 P C 0.411 177.704 177.300 -0.011 0.000 1.760 44 P CA -0.137 62.953 63.100 -0.016 0.000 1.081 44 P CB -0.444 31.249 31.700 -0.011 0.000 1.975 45 F N 0.240 120.224 119.950 0.057 0.000 2.512 45 F HA 0.097 4.624 4.527 -0.001 0.000 0.296 45 F C 0.584 176.423 175.800 0.064 0.000 1.110 45 F CA -0.514 57.517 58.000 0.052 0.000 1.446 45 F CB -0.912 38.119 39.000 0.051 0.000 1.092 45 F HN -0.229 nan 8.300 nan 0.000 0.554 46 V N 2.018 121.560 119.914 -0.620 0.000 2.715 46 V HA 0.078 4.198 4.120 -0.000 0.000 0.299 46 V C 0.830 176.855 176.094 -0.114 0.000 1.054 46 V CA -0.530 61.575 62.300 -0.324 0.000 1.077 46 V CB 0.792 32.365 31.823 -0.418 0.000 0.972 46 V HN 0.378 nan 8.190 nan 0.000 0.484 62 G N 3.084 111.880 108.800 -0.007 0.000 2.232 62 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.226 62 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.226 62 G C 0.273 175.158 174.900 -0.025 0.000 0.996 62 G CA 0.037 45.134 45.100 -0.004 0.000 0.626 62 G HN 0.612 nan 8.290 nan 0.000 0.509 63 M N 0.984 120.561 119.600 -0.038 0.000 2.248 63 M HA 0.336 4.815 4.480 -0.000 0.000 0.343 63 M C 0.578 176.793 176.300 -0.142 0.000 1.243 63 M CA 1.253 56.507 55.300 -0.078 0.000 1.025 63 M CB 0.154 32.719 32.600 -0.059 0.000 1.759 63 M HN 0.375 nan 8.290 nan 0.000 0.452 64 K N 1.122 121.356 120.400 -0.277 0.000 2.536 64 K HA 0.591 4.911 4.320 -0.000 0.000 0.269 64 K C -1.438 174.816 176.600 -0.577 0.000 0.965 64 K CA -0.903 55.149 56.287 -0.392 0.000 0.860 64 K CB 2.299 34.538 32.500 -0.435 0.000 1.423 64 K HN 0.323 nan 8.250 nan 0.000 0.438 65 V N 3.409 123.091 119.914 -0.387 0.000 2.318 65 V HA 0.155 4.274 4.120 -0.000 0.000 0.271 65 V C 0.121 176.094 176.094 -0.202 0.000 1.030 65 V CA -0.201 61.946 62.300 -0.256 0.000 0.844 65 V CB 0.076 31.861 31.823 -0.063 0.000 1.015 65 V HN 0.676 nan 8.190 nan 0.000 0.460 66 F N 3.137 123.122 119.950 0.058 0.000 2.456 66 F HA 0.400 4.926 4.527 -0.000 0.000 0.298 66 F C 1.627 177.415 175.800 -0.020 0.000 1.104 66 F CA 0.898 58.943 58.000 0.075 0.000 1.435 66 F CB -0.157 38.910 39.000 0.111 0.000 1.078 66 F HN 0.687 nan 8.300 nan 0.000 0.546 67 G N -0.800 108.060 108.800 0.101 0.000 2.491 67 G HA2 0.340 4.299 3.960 -0.000 0.000 0.183 67 G HA3 0.340 4.299 3.960 -0.000 0.000 0.183 67 G C -0.921 173.966 174.900 -0.022 0.000 1.221 67 G CA -0.265 44.732 45.100 -0.171 0.000 0.996 67 G HN 0.239 nan 8.290 nan 0.000 0.474 68 T N -2.792 111.705 114.554 -0.095 0.000 2.901 68 T HA 0.810 5.160 4.350 -0.000 0.000 0.293 68 T C -1.253 173.524 174.700 0.128 0.000 1.084 68 T CA -0.242 61.933 62.100 0.124 0.000 1.008 68 T CB 1.885 70.902 68.868 0.248 0.000 1.170 68 T HN 2.002 nan 8.240 nan 0.000 0.509 69 V N 3.057 123.049 119.914 0.130 0.000 2.733 69 V HA 0.718 4.838 4.120 -0.000 0.000 0.306 69 V C -1.622 174.571 176.094 0.164 0.000 1.084 69 V CA -0.456 61.934 62.300 0.149 0.000 0.905 69 V CB 1.557 33.449 31.823 0.115 0.000 1.010 69 V HN 1.420 nan 8.190 nan 0.000 0.424 70 H N 3.019 122.141 119.070 0.087 0.000 3.016 70 H HA 0.759 5.315 4.556 -0.000 0.000 0.362 70 H C -1.083 174.322 175.328 0.128 0.000 1.233 70 H CA -0.184 55.895 56.048 0.051 0.000 1.124 70 H CB 1.842 31.631 29.762 0.045 0.000 1.850 70 H HN 0.729 nan 8.280 nan 0.000 0.549 71 S N 0.668 116.472 115.700 0.174 0.000 2.638 71 S HA 0.430 4.899 4.470 -0.000 0.000 0.298 71 S C -0.801 173.996 174.600 0.329 0.000 1.111 71 S CA -0.784 57.525 58.200 0.182 0.000 1.027 71 S CB 1.592 64.962 63.200 0.283 0.000 1.064 71 S HN 0.788 nan 8.310 nan 0.000 0.525 72 H N 1.308 120.533 119.070 0.258 0.000 2.505 72 H HA 0.351 4.907 4.556 -0.001 0.000 0.338 72 H C -1.748 173.764 175.328 0.306 0.000 1.057 72 H CA -2.370 53.813 56.048 0.226 0.000 1.202 72 H CB 2.181 32.030 29.762 0.145 0.000 1.466 72 H HN 0.537 nan 8.280 nan 0.000 0.499 73 P HA -0.091 nan 4.420 nan 0.000 0.233 73 P C 0.334 177.765 177.300 0.219 0.000 1.167 73 P CA 0.391 63.715 63.100 0.374 0.000 0.770 73 P CB 0.442 32.202 31.700 0.100 0.000 0.837 74 S N 0.362 116.155 115.700 0.155 0.000 2.687 74 S HA 0.414 4.884 4.470 -0.000 0.000 0.283 74 S C -1.996 172.691 174.600 0.144 0.000 1.170 74 S CA -1.610 56.639 58.200 0.081 0.000 1.008 74 S CB 0.915 64.133 63.200 0.029 0.000 1.026 74 S HN -0.089 nan 8.310 nan 0.000 0.541 75 P HA 0.139 nan 4.420 nan 0.000 0.259 75 P C -0.247 177.116 177.300 0.104 0.000 1.480 75 P CA 0.078 63.256 63.100 0.130 0.000 0.842 75 P CB -0.324 31.451 31.700 0.127 0.000 1.513 76 S N -0.498 115.288 115.700 0.143 0.000 2.449 76 S HA 0.303 4.773 4.470 -0.000 0.000 0.310 76 S C 0.556 175.321 174.600 0.274 0.000 1.096 76 S CA -0.496 57.802 58.200 0.163 0.000 1.095 76 S CB 0.499 63.776 63.200 0.128 0.000 1.007 76 S HN 0.113 nan 8.310 nan 0.000 0.474 77 c N 5.193 123.905 118.600 0.187 0.000 2.688 77 c HA 0.383 4.953 4.570 -0.000 0.000 0.297 77 c C 0.972 175.199 174.090 0.228 0.000 1.308 77 c CA -0.409 56.017 56.329 0.162 0.000 1.726 77 c CB -1.790 40.784 42.510 0.108 0.000 1.982 77 c HN 0.742 nan 8.230 nan 0.000 0.604 78 R N 2.366 123.001 120.500 0.226 0.000 2.459 78 R HA 0.349 4.689 4.340 -0.000 0.000 0.281 78 R C -2.458 173.914 176.300 0.120 0.000 1.050 78 R CA -0.983 55.218 56.100 0.168 0.000 1.055 78 R CB 0.361 30.730 30.300 0.115 0.000 1.045 78 R HN 0.209 nan 8.270 nan 0.000 0.495 79 P HA 0.072 nan 4.420 nan 0.000 0.281 79 P C -0.795 176.450 177.300 -0.092 0.000 1.249 79 P CA -0.454 62.574 63.100 -0.120 0.000 0.810 79 P CB 1.599 33.064 31.700 -0.392 0.000 1.008 80 S N 0.958 116.603 115.700 -0.092 0.000 2.738 80 S HA 0.263 4.733 4.470 -0.000 0.000 0.284 80 S C 1.172 175.670 174.600 -0.169 0.000 1.146 80 S CA -0.538 57.599 58.200 -0.105 0.000 0.997 80 S CB 0.669 63.816 63.200 -0.088 0.000 1.081 80 S HN 0.341 nan 8.310 nan 0.000 0.553 81 E N 0.882 121.001 120.200 -0.134 0.000 2.110 81 E HA -0.132 4.217 4.350 -0.000 0.000 0.193 81 E C 1.794 178.283 176.600 -0.184 0.000 0.988 81 E CA 1.376 57.690 56.400 -0.143 0.000 0.804 81 E CB -0.498 29.143 29.700 -0.097 0.000 0.745 81 E HN 0.716 nan 8.360 nan 0.000 0.458 82 E N 0.978 121.076 120.200 -0.169 0.000 2.077 82 E HA -0.154 4.195 4.350 -0.000 0.000 0.193 82 E C 1.732 178.156 176.600 -0.293 0.000 0.989 82 E CA 1.189 57.480 56.400 -0.181 0.000 0.800 82 E CB -0.175 29.445 29.700 -0.134 0.000 0.746 82 E HN 0.192 nan 8.360 nan 0.000 0.452 83 D N -0.260 119.915 120.400 -0.376 0.000 2.117 83 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 83 D C 1.758 177.352 176.300 -1.178 0.000 0.987 83 D CA 0.627 54.197 54.000 -0.717 0.000 0.829 83 D CB -0.184 40.239 40.800 -0.627 0.000 0.961 83 D HN 0.064 nan 8.370 nan 0.000 0.460 84 L N 1.112 121.857 121.223 -0.796 0.000 2.079 84 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 84 L C 2.485 179.131 176.870 -0.372 0.000 1.081 84 L CA 1.467 55.963 54.840 -0.574 0.000 0.752 84 L CB -1.030 40.860 42.059 -0.281 0.000 0.896 84 L HN 0.069 nan 8.230 nan 0.000 0.433 85 S N -1.358 114.161 115.700 -0.302 0.000 2.423 85 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 85 S C 1.951 176.439 174.600 -0.186 0.000 1.014 85 S CA 1.006 59.095 58.200 -0.186 0.000 0.965 85 S CB -0.700 62.418 63.200 -0.137 0.000 0.785 85 S HN 0.317 nan 8.310 nan 0.000 0.495 86 L N 0.533 121.587 121.223 -0.281 0.000 2.044 86 L HA 0.204 4.544 4.340 -0.000 0.000 0.205 86 L C 2.007 178.741 176.870 -0.227 0.000 1.075 86 L CA 1.610 56.320 54.840 -0.217 0.000 0.747 86 L CB -0.976 40.946 42.059 -0.228 0.000 0.903 86 L HN 0.187 nan 8.230 nan 0.000 0.435 87 F N 0.477 120.097 119.950 -0.550 0.000 2.161 87 F HA -0.173 4.353 4.527 -0.001 0.000 0.300 87 F C 2.744 178.246 175.800 -0.497 0.000 1.089 87 F CA 1.468 58.881 58.000 -0.977 0.000 1.282 87 F CB -2.185 36.406 39.000 -0.682 0.000 1.010 87 F HN 0.376 nan 8.300 nan 0.000 0.485 88 T N -1.974 112.536 114.554 -0.073 0.000 2.995 88 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 88 T C 1.977 176.678 174.700 0.003 0.000 1.091 88 T CA 0.562 62.651 62.100 -0.018 0.000 1.128 88 T CB -0.309 68.550 68.868 -0.015 0.000 0.891 88 T HN 0.218 nan 8.240 nan 0.000 0.492 89 R N 0.638 121.126 120.500 -0.020 0.000 2.096 89 R HA 0.193 4.533 4.340 -0.000 0.000 0.235 89 R C 0.190 176.645 176.300 0.259 0.000 1.127 89 R CA 1.128 57.291 56.100 0.106 0.000 0.968 89 R CB -0.236 30.166 30.300 0.170 0.000 0.861 89 R HN 0.678 nan 8.270 nan 0.000 0.440 90 F N -3.871 116.149 119.950 0.117 0.000 2.769 90 F HA 0.512 5.039 4.527 -0.001 0.000 0.313 90 F C -0.668 175.249 175.800 0.196 0.000 1.146 90 F CA -0.788 57.282 58.000 0.116 0.000 0.934 90 F CB 0.658 39.704 39.000 0.077 0.000 1.283 90 F HN 0.132 nan 8.300 nan 0.000 0.443 91 G N 2.038 110.990 108.800 0.253 0.000 2.777 91 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.686 91 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.686 91 G C -0.461 174.406 174.900 -0.055 0.000 1.177 91 G CA -0.313 44.830 45.100 0.070 0.000 0.775 91 G HN 1.098 nan 8.290 nan 0.000 0.613 92 K N 0.117 120.399 120.400 -0.196 0.000 2.166 92 K HA 0.147 4.466 4.320 -0.000 0.000 0.201 92 K C 0.281 176.446 176.600 -0.725 0.000 1.052 92 K CA 1.036 57.052 56.287 -0.452 0.000 0.969 92 K CB 0.344 32.462 32.500 -0.637 0.000 0.761 92 K HN 0.515 nan 8.250 nan 0.000 0.459 93 Y N 0.060 120.181 120.300 -0.298 0.000 2.446 93 Y HA 0.356 4.905 4.550 -0.000 0.000 0.345 93 Y C -0.671 174.773 175.900 -0.761 0.000 0.984 93 Y CA -1.135 56.759 58.100 -0.344 0.000 1.058 93 Y CB 1.594 39.943 38.460 -0.184 0.000 1.220 93 Y HN -0.035 nan 8.280 nan 0.000 0.455 94 H N 2.229 121.225 119.070 -0.123 0.000 2.924 94 H HA 0.521 5.076 4.556 -0.001 0.000 0.333 94 H C -1.099 174.160 175.328 -0.115 0.000 0.979 94 H CA -0.495 55.363 56.048 -0.316 0.000 1.326 94 H CB 1.255 30.321 29.762 -1.160 0.000 1.600 94 H HN 0.522 nan 8.280 nan 0.000 0.520 95 I N 4.129 124.756 120.570 0.096 0.000 2.428 95 I HA 0.343 4.513 4.170 -0.000 0.000 0.296 95 I C -0.219 175.994 176.117 0.160 0.000 0.985 95 I CA -0.521 60.873 61.300 0.158 0.000 1.260 95 I CB 1.325 39.385 38.000 0.101 0.000 1.389 95 I HN 0.430 nan 8.210 nan 0.000 0.484 96 I N 6.292 126.967 120.570 0.174 0.000 2.436 96 I HA 0.370 4.540 4.170 -0.000 0.000 0.289 96 I C -0.438 175.703 176.117 0.039 0.000 1.010 96 I CA -0.873 60.382 61.300 -0.074 0.000 1.098 96 I CB 2.005 39.924 38.000 -0.136 0.000 1.266 96 I HN 0.281 nan 8.210 nan 0.000 0.434 97 V N 3.401 123.325 119.914 0.017 0.000 2.769 97 V HA 0.844 4.964 4.120 -0.000 0.000 0.312 97 V C -0.215 175.989 176.094 0.183 0.000 1.058 97 V CA -0.636 61.771 62.300 0.179 0.000 0.952 97 V CB 1.427 33.391 31.823 0.234 0.000 1.019 97 V HN 0.980 nan 8.190 nan 0.000 0.445 98 c N 1.968 120.694 118.600 0.210 0.000 3.171 98 c HA 0.718 5.288 4.570 -0.000 0.000 0.308 98 c C -0.354 173.594 174.090 -0.237 0.000 1.334 98 c CA -1.068 55.343 56.329 0.138 0.000 1.473 98 c CB 0.906 43.491 42.510 0.125 0.000 1.866 98 c HN 1.143 nan 8.230 nan 0.000 0.465 99 Y N 3.449 123.385 120.300 -0.607 0.000 2.702 99 Y HA 0.278 4.827 4.550 -0.000 0.000 0.336 99 Y C -1.135 174.498 175.900 -0.444 0.000 1.235 99 Y CA -0.691 56.830 58.100 -0.965 0.000 1.492 99 Y CB 0.802 38.973 38.460 -0.482 0.000 1.308 99 Y HN 0.641 nan 8.280 nan 0.000 0.589 100 P HA -0.021 nan 4.420 nan 0.000 0.255 100 P C -1.093 175.796 177.300 -0.684 0.000 1.301 100 P CA 0.423 62.645 63.100 -1.462 0.000 0.817 100 P CB -0.257 30.829 31.700 -1.023 0.000 1.259 101 Y N -0.854 119.332 120.300 -0.189 0.000 3.689 101 Y HA -0.252 4.297 4.550 -0.001 0.000 0.221 101 Y C 0.416 176.278 175.900 -0.063 0.000 1.247 101 Y CA 0.068 58.126 58.100 -0.070 0.000 1.671 101 Y CB -3.212 35.216 38.460 -0.053 0.000 1.521 101 Y HN 0.252 nan 8.280 nan 0.000 0.632 102 D N -0.190 120.217 120.400 0.011 0.000 2.398 102 D HA 0.190 4.830 4.640 -0.000 0.000 0.247 102 D C 1.363 177.713 176.300 0.083 0.000 1.227 102 D CA 0.031 54.040 54.000 0.016 0.000 0.980 102 D CB 0.626 41.405 40.800 -0.035 0.000 1.106 102 D HN 0.339 nan 8.370 nan 0.000 0.493 103 E N 0.666 120.910 120.200 0.073 0.000 2.208 103 E HA -0.326 4.023 4.350 -0.000 0.000 0.202 103 E C 0.215 176.962 176.600 0.245 0.000 1.014 103 E CA 1.339 57.810 56.400 0.119 0.000 0.819 103 E CB -0.598 29.148 29.700 0.076 0.000 0.735 103 E HN 0.514 nan 8.360 nan 0.000 0.469 104 N N 0.345 119.139 118.700 0.158 0.000 2.214 104 N HA 0.079 4.819 4.740 -0.000 0.000 0.214 104 N C -0.336 175.168 175.510 -0.009 0.000 1.132 104 N CA 0.051 53.149 53.050 0.080 0.000 0.856 104 N CB 0.997 39.462 38.487 -0.038 0.000 1.020 104 N HN -0.034 nan 8.380 nan 0.000 0.509 105 S N 2.165 117.947 115.700 0.136 0.000 3.811 105 S HA 0.124 4.593 4.470 -0.000 0.000 0.205 105 S C -0.313 174.421 174.600 0.223 0.000 1.445 105 S CA -0.602 57.653 58.200 0.092 0.000 1.097 105 S CB -0.491 62.745 63.200 0.059 0.000 1.350 105 S HN 0.383 nan 8.310 nan 0.000 0.471 106 W N 0.017 121.312 121.300 -0.009 0.000 3.248 106 W HA 0.646 5.306 4.660 -0.001 0.000 0.311 106 W C -1.720 174.774 176.519 -0.043 0.000 1.258 106 W CA -1.058 56.279 57.345 -0.013 0.000 1.191 106 W CB 0.627 30.076 29.460 -0.018 0.000 1.389 106 W HN -0.109 nan 8.180 nan 0.000 0.561 107 K N 1.565 122.024 120.400 0.099 0.000 2.527 107 K HA 0.544 4.863 4.320 -0.000 0.000 0.260 107 K C -1.521 175.034 176.600 -0.075 0.000 0.937 107 K CA -0.520 55.650 56.287 -0.195 0.000 0.826 107 K CB 2.838 35.196 32.500 -0.238 0.000 1.359 107 K HN 0.562 nan 8.250 nan 0.000 0.434 108 C N 2.130 121.262 119.300 -0.281 0.000 2.493 108 C HA 0.731 5.191 4.460 -0.000 0.000 0.326 108 C C -1.295 173.375 174.990 -0.533 0.000 1.200 108 C CA -0.417 58.491 59.018 -0.183 0.000 1.739 108 C CB -0.048 27.719 27.740 0.044 0.000 2.300 108 C HN 0.753 nan 8.230 nan 0.000 0.500 109 Y N 3.200 123.521 120.300 0.035 0.000 2.576 109 Y HA 0.458 5.007 4.550 -0.000 0.000 0.346 109 Y C 0.327 176.242 175.900 0.025 0.000 1.018 109 Y CA -0.782 57.339 58.100 0.035 0.000 1.050 109 Y CB 1.113 39.606 38.460 0.056 0.000 1.280 109 Y HN 0.813 nan 8.280 nan 0.000 0.474 110 N N -0.201 118.629 118.700 0.217 0.000 2.418 110 N HA 0.246 4.985 4.740 -0.000 0.000 0.283 110 N C 0.714 176.315 175.510 0.152 0.000 1.267 110 N CA -0.854 52.260 53.050 0.107 0.000 0.975 110 N CB 0.471 38.996 38.487 0.064 0.000 1.167 110 N HN 0.682 nan 8.380 nan 0.000 0.581 111 R N -0.744 119.811 120.500 0.092 0.000 2.293 111 R HA -0.006 4.334 4.340 -0.000 0.000 0.219 111 R C 0.345 176.722 176.300 0.128 0.000 1.091 111 R CA 1.190 57.368 56.100 0.131 0.000 1.004 111 R CB -0.020 30.322 30.300 0.071 0.000 0.865 111 R HN 0.548 nan 8.270 nan 0.000 0.469 112 K N -1.402 119.077 120.400 0.131 0.000 2.358 112 K HA 0.168 4.487 4.320 -0.000 0.000 0.200 112 K C 0.540 177.235 176.600 0.159 0.000 1.030 112 K CA 0.495 56.851 56.287 0.115 0.000 1.097 112 K CB 1.191 33.738 32.500 0.078 0.000 0.862 112 K HN 0.335 nan 8.250 nan 0.000 0.534 113 G N 2.019 110.991 108.800 0.285 0.000 2.141 113 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 113 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 113 G C -0.451 174.641 174.900 0.320 0.000 0.982 113 G CA -0.136 45.156 45.100 0.320 0.000 0.662 113 G HN 0.368 nan 8.290 nan 0.000 0.527 114 E N 0.495 120.874 120.200 0.297 0.000 2.249 114 E HA 0.416 4.766 4.350 -0.000 0.000 0.280 114 E C 0.224 177.007 176.600 0.305 0.000 1.016 114 E CA -0.564 55.994 56.400 0.263 0.000 0.830 114 E CB 1.301 31.090 29.700 0.149 0.000 1.081 114 E HN 0.421 nan 8.360 nan 0.000 0.395 115 E N 2.491 122.833 120.200 0.237 0.000 2.376 115 E HA 0.135 4.485 4.350 -0.000 0.000 0.266 115 E C -0.725 175.845 176.600 -0.051 0.000 1.009 115 E CA -0.383 55.981 56.400 -0.061 0.000 0.902 115 E CB 0.642 30.272 29.700 -0.117 0.000 0.972 115 E HN 0.316 nan 8.360 nan 0.000 0.439 116 V N 0.773 120.630 119.914 -0.095 0.000 3.102 116 V HA 0.522 4.641 4.120 -0.000 0.000 0.312 116 V C -0.470 175.586 176.094 -0.064 0.000 1.135 116 V CA -1.049 61.238 62.300 -0.022 0.000 1.022 116 V CB 1.794 33.669 31.823 0.086 0.000 1.056 116 V HN 0.683 nan 8.190 nan 0.000 0.436 117 E N 1.673 121.847 120.200 -0.044 0.000 2.318 117 E HA 0.649 4.999 4.350 -0.000 0.000 0.265 117 E C -1.200 175.367 176.600 -0.056 0.000 1.069 117 E CA -0.616 55.752 56.400 -0.052 0.000 0.893 117 E CB 1.826 31.498 29.700 -0.047 0.000 1.076 117 E HN 0.559 nan 8.360 nan 0.000 0.414 118 L N 1.890 123.115 121.223 0.003 0.000 2.441 118 L HA 0.261 4.601 4.340 -0.000 0.000 0.270 118 L C -0.407 176.468 176.870 0.008 0.000 0.973 118 L CA -0.487 54.328 54.840 -0.041 0.000 0.842 118 L CB 1.957 44.026 42.059 0.018 0.000 1.239 118 L HN 0.556 nan 8.230 nan 0.000 0.406 119 E N 2.713 122.872 120.200 -0.068 0.000 2.223 119 E HA 0.257 4.607 4.350 -0.000 0.000 0.282 119 E C -0.961 175.607 176.600 -0.054 0.000 1.046 119 E CA -0.574 55.801 56.400 -0.041 0.000 0.857 119 E CB 1.378 31.041 29.700 -0.061 0.000 1.055 119 E HN 0.287 nan 8.360 nan 0.000 0.409 120 V N 6.186 126.092 119.914 -0.012 0.000 2.455 120 V HA 0.144 4.264 4.120 -0.000 0.000 0.273 120 V C 0.540 176.606 176.094 -0.047 0.000 1.045 120 V CA -0.230 62.044 62.300 -0.042 0.000 0.976 120 V CB 0.598 32.424 31.823 0.005 0.000 0.993 120 V HN 0.531 nan 8.190 nan 0.000 0.475 121 V N 0.000 119.873 119.914 -0.069 0.000 2.409 121 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 121 V CA 0.000 62.267 62.300 -0.054 0.000 1.235 121 V CB 0.000 31.787 31.823 -0.060 0.000 1.184 121 V HN 0.000 nan 8.190 nan 0.000 0.556